Chemical ID: 7118212

c1cc(ccc1C(=O)N2CCN(CC2)CC(=O)O)N(=O)=O
Chemical ID:
7118212
Name [?]:
2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetic acid
SMILES [?]:
c1cc(ccc1C(=O)N2CCN(CC2)CC(=O)O)N(=O)=O
InChi [?]:
InChI=1/C13H15N3O5/c17-12(18)9-14-5-7-15(8-6-14)13(19)10-1-3-11(4-2-10)16(20)21/h1-4H,5-9H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,11,13,10,14,15,6,3,16,7,12,9,19,17,18,8,20,21/E:(1,2)(3,4)(5,6)(7,8)(17,18)(20,21)/CRV:16.5/rA:21nCCCCCCCONCCNCCCCOONOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s12;s15;d16;s16;s3;d19;d19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H15N3O5
All Atoms:36
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:2.78438
Area:479.895
Solvation:-9.21299
Coulombic:-58.9831
Bond Count [?]
All:22
Single:15
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:293.275
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:0.49
LogP (Chemaxon):-2.18

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